3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid

C13H14ClNO2 — CID 79628987

IUPAC3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1ccc2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C13H14ClNO2/c1-13(2,12(16)17)8-15-6-5-9-7-10(14)3-4-11(9)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyKVLIJRNWOSNVMB-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.41
Rot. Bonds3

About 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid

3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid (PubChem CID 79628987) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
PubChem CID79628987
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1ccc2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C13H14ClNO2/c1-13(2,12(16)17)8-15-6-5-9-7-10(14)3-4-11(9)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyKVLIJRNWOSNVMB-UHFFFAOYSA-N
XLogP3.41
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid (CID 79628987) is 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid is CC(C)(Cn1ccc2cc(Cl)ccc21)C(=O)O.
What is the InChIKey of 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid?
The InChIKey is KVLIJRNWOSNVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-13(2,12(16)17)8-15-6-5-9-7-10(14)3-4-11(9)15/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid?
3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79628987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).